34 |
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* |
35 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
36 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
37 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
37 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
38 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
39 |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
40 |
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* |
80 |
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facetT *facet; |
81 |
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setT *vertices; |
82 |
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int curlong, totlong; |
83 |
< |
pointT *intPoint; |
83 |
> |
// pointT *intPoint; |
84 |
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|
85 |
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std::vector<double> ptArray(numpoints*dim_); |
86 |
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|
205 |
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} //qh_new_qhull |
206 |
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|
207 |
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#endif |
208 |
< |
|
209 |
< |
intPoint = qh interior_point; |
210 |
< |
RealType calcvol = 0.0; |
208 |
> |
// commented out below, so comment out here also. |
209 |
> |
// intPoint = qh interior_point; |
210 |
> |
// RealType calcvol = 0.0; |
211 |
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FORALLfacets { |
212 |
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Triangle face; |
213 |
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//Qhull sets the unit normal in facet->normal |